N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine

C13H12BrN3O — CID 114015428

IUPACN-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(-c2ccc(C)cc2Br)no1
InChIInChI=1S/C13H12BrN3O/c1-3-6-15-8-12-16-13(17-18-12)10-5-4-9(2)7-11(10)14/h1,4-5,7,15H,6,8H2,2H3
InChIKeyZVGSLGHGQMQCFB-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.53
Rot. Bonds4

About N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine

N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (PubChem CID 114015428) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
PubChem CID114015428
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC NameN-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(-c2ccc(C)cc2Br)no1
InChIInChI=1S/C13H12BrN3O/c1-3-6-15-8-12-16-13(17-18-12)10-5-4-9(2)7-11(10)14/h1,4-5,7,15H,6,8H2,2H3
InChIKeyZVGSLGHGQMQCFB-UHFFFAOYSA-N
XLogP2.53
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 114015509
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 114015506
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915735
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104881098
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 107915734
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104881067
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107916182
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
CID 114015496
N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107280277
3-(2-bromo-4-methylphenyl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 107915493
4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136938573
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 107915774

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (CID 114015428) is N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is C#CCNCc1nc(-c2ccc(C)cc2Br)no1.
What is the InChIKey of N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The InChIKey is ZVGSLGHGQMQCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-3-6-15-8-12-16-13(17-18-12)10-5-4-9(2)7-11(10)14/h1,4-5,7,15H,6,8H2,2H3.
What are the key properties of N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine has a molecular weight of 306.16 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 114015428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).